CID 10000206

Chembl3248863

Structural Information

Molecular Formula
C15H18N2O8S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)C2=NC(=CS2)C(=O)N)OC(=O)C)OC(=O)C
InChI
InChI=1S/C15H18N2O8S/c1-6(18)22-4-10-11(23-7(2)19)12(24-8(3)20)13(25-10)15-17-9(5-26-15)14(16)21/h5,10-13H,4H2,1-3H3,(H2,16,21)/t10-,11-,12-,13-/m1/s1
InChIKey
IXDAHPLEDYPEFV-FDYHWXHSSA-N
Compound name
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-1,3-thiazol-2-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

386.0784 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.08568 186.6
[M+Na]+ 409.06762 191.8
[M-H]- 385.07112 192.9
[M+NH4]+ 404.11222 198.7
[M+K]+ 425.04156 193.1
[M+H-H2O]+ 369.07566 180.9
[M+HCOO]- 431.07660 200.8
[M+CH3COO]- 445.09225 217.2
[M+Na-2H]- 407.05307 180.1
[M]+ 386.07785 194.2
[M]- 386.07895 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe